3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NO3S2 — CID 172654118

IUPAC3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(Cc2ccc3c(c2)OCCO3)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C19H17NO3S2/c21-18-17(11-14-6-7-15-16(10-14)23-9-8-22-15)25-19(24)20(18)12-13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2
InChIKeyFXYKKWMZBXNGRI-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.43
Rot. Bonds4

About 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 172654118) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID172654118
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(Cc2ccc3c(c2)OCCO3)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C19H17NO3S2/c21-18-17(11-14-6-7-15-16(10-14)23-9-8-22-15)25-19(24)20(18)12-13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2
InChIKeyFXYKKWMZBXNGRI-UHFFFAOYSA-N
XLogP3.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654120
3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14899446
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(5R)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150202
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
(5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156151
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 175441082
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2540215
(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126152945

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 172654118) is 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(Cc2ccc3c(c2)OCCO3)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FXYKKWMZBXNGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c21-18-17(11-14-6-7-15-16(10-14)23-9-8-22-15)25-19(24)20(18)12-13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2.
What are the key properties of 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 172654118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).